methyl 5-(benzhydrylideneamino)-2-(1-fluorosulfanylindole-3-carbonyl)-1,3-thiazole-4-carboxylate

C27H18FN3O3S2 — CID 156515835

IUPACmethyl 5-(benzhydrylideneamino)-2-(1-fluorosulfanylindole-3-carbonyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(C(=O)c2cn(SF)c3ccccc23)sc1N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H18FN3O3S2/c1-34-27(33)23-25(29-22(17-10-4-2-5-11-17)18-12-6-3-7-13-18)35-26(30-23)24(32)20-16-31(36-28)21-15-9-8-14-19(20)21/h2-16H,1H3
InChIKeyLKAZYDVYTXKYAJ-UHFFFAOYSA-N
MW515.59 g/mol
LogP6.67
Rot. Bonds7

About methyl 5-(benzhydrylideneamino)-2-(1-fluorosulfanylindole-3-carbonyl)-1,3-thiazole-4-carboxylate

methyl 5-(benzhydrylideneamino)-2-(1-fluorosulfanylindole-3-carbonyl)-1,3-thiazole-4-carboxylate (PubChem CID 156515835) has the molecular formula C27H18FN3O3S2 and a molecular weight of 515.59 g/mol. Its IUPAC name is methyl 5-(benzhydrylideneamino)-2-(1-fluorosulfanylindole-3-carbonyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(benzhydrylideneamino)-2-(1-fluorosulfanylindole-3-carbonyl)-1,3-thiazole-4-carboxylate
PubChem CID156515835
Molecular FormulaC27H18FN3O3S2
Molecular Weight515.59 g/mol
Exact Mass515.08
IUPAC Namemethyl 5-(benzhydrylideneamino)-2-(1-fluorosulfanylindole-3-carbonyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(C(=O)c2cn(SF)c3ccccc23)sc1N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H18FN3O3S2/c1-34-27(33)23-25(29-22(17-10-4-2-5-11-17)18-12-6-3-7-13-18)35-26(30-23)24(32)20-16-31(36-28)21-15-9-8-14-19(20)21/h2-16H,1H3
InChIKeyLKAZYDVYTXKYAJ-UHFFFAOYSA-N
XLogP6.67
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.59
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(benzhydrylideneamino)-2-(1-fluorosulfanylindole-3-carbonyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-(benzhydrylideneamino)-2-(1-fluorosulfanylindole-3-carbonyl)-1,3-thiazole-4-carboxylate (CID 156515835) is methyl 5-(benzhydrylideneamino)-2-(1-fluorosulfanylindole-3-carbonyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-(benzhydrylideneamino)-2-(1-fluorosulfanylindole-3-carbonyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-(benzhydrylideneamino)-2-(1-fluorosulfanylindole-3-carbonyl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(C(=O)c2cn(SF)c3ccccc23)sc1N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 5-(benzhydrylideneamino)-2-(1-fluorosulfanylindole-3-carbonyl)-1,3-thiazole-4-carboxylate?
The InChIKey is LKAZYDVYTXKYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18FN3O3S2/c1-34-27(33)23-25(29-22(17-10-4-2-5-11-17)18-12-6-3-7-13-18)35-26(30-23)24(32)20-16-31(36-28)21-15-9-8-14-19(20)21/h2-16H,1H3.
What are the key properties of methyl 5-(benzhydrylideneamino)-2-(1-fluorosulfanylindole-3-carbonyl)-1,3-thiazole-4-carboxylate?
methyl 5-(benzhydrylideneamino)-2-(1-fluorosulfanylindole-3-carbonyl)-1,3-thiazole-4-carboxylate has a molecular weight of 515.59 g/mol, XLogP of 6.67, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(benzhydrylideneamino)-2-(1-fluorosulfanylindole-3-carbonyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 156515835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).